molecular-fingerprints
There are 15 repositories under molecular-fingerprints topic.
ecrl/padelpy
A Python wrapper for PaDEL-Descriptor software
jeffrichardchemistry/pyADA
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.
idslme/IDSL_MINT
A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data
HySonLab/drug-interactions
Project of drug interactions https://arxiv.org/pdf/2209.09941.pdf https://arxiv.org/pdf/2302.08680.pdf, NeurIPS 2022 (AI for Science)
jeffrichardchemistry/pySiRC
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
ecrl/alvadescpy
A Python wrapper for alvaDesc software
lucinamay/biosynfoni
a *biosynformatic* fingerprint to explore natural product distance and diversity
nanxstats/tidychem
⚗️ Tidy Chemical Data
ghattab/CMANGOES
A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification
brendaferrari/interactive-similarity-network-python
Script developed to build an interactive molecular similarity network to visualize Tanimoto similarity between molecules in a dataset.
michal-p-sapa/KRFingerprints
Script to generate, search, draw Klekota-Roth fingerprints
UnixJunkie/jcompoundmapper
mirror of http://jcompoundmapper.sourceforge.net/
lhm30/scikitlearn_clustermap_rdkit_bicluster_molecules
hacked code to bicluster molecules using rdkit and scikitlearn
moltinginstar/discovering-telomerase-inhibitors
Discovering telomerase inhibitors with machine learning.
Sciencealone/padel_robust
PaDEL-robust: A robust version of Python wrapper for PaDEL-Descriptor software